2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one

C18H19Cl2F3N4O — CID 110281475

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H19Cl2F3N4O/c1-11-15(20)16(18(21,22)23)24-27(11)12(2)17(28)26-9-7-25(8-10-26)14-5-3-13(19)4-6-14/h3-6,12H,7-10H2,1-2H3
InChIKeyVKHOQEABBZEHDN-UHFFFAOYSA-N
MW435.28 g/mol
LogP4.43
Rot. Bonds3

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 110281475) has the molecular formula C18H19Cl2F3N4O and a molecular weight of 435.28 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
PubChem CID110281475
Molecular FormulaC18H19Cl2F3N4O
Molecular Weight435.28 g/mol
Exact Mass434.09
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H19Cl2F3N4O/c1-11-15(20)16(18(21,22)23)24-27(11)12(2)17(28)26-9-7-25(8-10-26)14-5-3-13(19)4-6-14/h3-6,12H,7-10H2,1-2H3
InChIKeyVKHOQEABBZEHDN-UHFFFAOYSA-N
XLogP4.43
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylethanone
CID 21071093
tert-butyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-1,4-diazepane-1-carboxylate
CID 110281032
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 91956630
1-[(2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(trifluoromethyl)quinoxalin-2-one
CID 92864956
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 1370410
(2R)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
CID 51428154
(2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 35524476
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one
CID 107022223
2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 15786018
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2-methylpiperidin-1-yl)propan-1-one
CID 4769088
2-[4-chloro-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 154541129
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 10668383

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one (CID 110281475) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one is Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is VKHOQEABBZEHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2F3N4O/c1-11-15(20)16(18(21,22)23)24-27(11)12(2)17(28)26-9-7-25(8-10-26)14-5-3-13(19)4-6-14/h3-6,12H,7-10H2,1-2H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 435.28 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 110281475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).